ChemSpider 2D Image | Bromocycloheptane | C7H13Br

Bromocycloheptane

  • Molecular FormulaC7H13Br
  • Average mass177.082 Da
  • Monoisotopic mass176.020050 Da
  • ChemSpider ID16098

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

219-294-9 [EINECS]
2404-35-5 [RN]
Bromcycloheptan [German] [ACD/IUPAC Name]
Bromocycloheptane [ACD/IUPAC Name]
Bromocycloheptane [French] [ACD/IUPAC Name]
Cycloheptane, bromo- [ACD/Index Name]
CYCLOHEPTYL BROMIDE
MFCD00004149 [MDL number]
[2404-35-5]
35558-50-0 [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C99701_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 9472 [DBID]
NSC9472 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-42290]
    • Safety:

      20/21/22 Novochemy [NC-42290]
      20/21/36/37/39 Novochemy [NC-42290]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B23110
      GHS07; GHS09 Novochemy [NC-42290]
      H332; H403 Novochemy [NC-42290]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-42290]
      R52/932 Novochemy [NC-42290]
      Warning Novochemy [NC-42290]
  • Gas Chromatography
    • Retention Index (Kovats):

      1097 (estimated with error: 62) NIST Spectra mainlib_231512, replib_113162, replib_107677
      1157 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 2404355; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1157 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2404355; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 194.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 68.3±0.0 °C
Index of Refraction: 1.490
Molar Refractivity: 40.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 413.17
ACD/KOC (pH 5.5): 2595.56
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 413.17
ACD/KOC (pH 7.4): 2595.56
Polar Surface Area: 0 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 138.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  24.72
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  260.04 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-002  atm-m3/mole
   Group Method:   5.11E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -0.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6171
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8368  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4129
   Biowin6 (MITI Non-Linear Model):   0.1355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5145
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  153 Pa (1.15 mm Hg)
  Log Koa (Koawin est  ): 4.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-008 
       Octanol/air (Koa) model:  2.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-007 
       Mackay model           :  1.57E-006 
       Octanol/air (Koa) model:  2.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5309 E-12 cm3/molecule-sec
      Half-Life =     1.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  494.3
      Log Koc:  2.694 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.549E-012  L/mol-sec
  Kb Half-Life at pH 8: 3.354E+009  years  
  Kb Half-Life at pH 7: 3.354E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.331 (BCF = 214.4)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.00511 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.51  hours
    Half-Life from Model Lake :      128.1  hours   (5.336 days)

 Removal In Wastewater Treatment:
    Total removal:              72.71  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    19.82  percent
    Total to Air:               52.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.97            34.1         1000       
   Water     17.3            360          1000       
   Soil      75.8            720          1000       
   Sediment  1.93            3.24e+003    0          
     Persistence Time: 364 hr




                    

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